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Chemical ID: 3968415
Chemical ID:
3968415
Name [?]:
9-[2-[4-(6-fluorobenzo[d]isoxazol-3-yl)-1-piperidyl]ethyl]-8-methyl-1,7-diazabicyclo[4.4.0]deca-6,8-dien-10-one
SMILES [?]:
Cc1c(c(=O)n2c(n1)CCCC2)CCN3CCC(CC3)c4c5ccc(cc5on4)F
InChi [?]:
InChI=1/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,24,23,17,19,13,12,16,20,14,26,2,18,25,3,22,27,7,21,4,30,8,29,15,6,5,28/E:(7,8)(11,12)/rA:30nCCCCONCNCCCCCCNCCCCCCCCCCCCONF/rB:s1;d2;s3;d4;s4;s6;s2d7;s7;s9;s10;s6s11;s3;s13;s14;s15;s16;s17;s18;s15s19;s18;s21;s22;d23;s24;d25;d22s26;s27;d21s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27FN4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0978 |
Area: | 619.121 |
Solvation: | -4.38027 |
Coulombic: | -32.8199 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 410.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.52 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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